N,N-diethyl-1-(1-{2-[3-(trifluoromethyl)phenyl]acetyl}piperidin-4-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 387204
• Molecular Formular: C21H26F3N5O2
• Molecular Mass: 437.4586496
• Monoisotopic Mass: 437.20385976
• SMILES: c1(nnn(c1)C1CCN(C(=O)Cc2cc(C(F)(F)F)ccc2)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCN(CC1)C(=O)Cc1cccc(c1)C(F)(F)F)CC
• InChI: InChI=1S/C21H26F3N5O2/c1-3-27(4-2)20(31)18-14-29(26-25-18)17-8-10-28(11-9-17)19(30)13-15-6-5-7-16(12-15)21(22,23)24/h5-7,12,14,17H,3-4,8-11,13H2,1-2H3
• InChIKey: BSPXFDJMCOGEMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-1-(1-{2-[3-(trifluoromethyl)phenyl]acetyl}piperidin-4-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N,N-diethyl-1-(1-{2-[3-(trifluoromethyl)phenyl]acetyl}piperidin-4-yl)-1,2,3-triazole-4-carboxamide
• Synonyms: N,N-diethyl-1-(1-{[3-(trifluoromethyl)phenyl]acetyl}-4-piperidinyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3835773
• LogD (pH = 7.4): 2.3835773
• Log P: 2.3835773
• Molar Refractivity: 121.7333 cm^3
• Polarizability: 40.58653 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.42
• LOG S: -4.92
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 4